[(Z)-5-[(2R)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-2-methyl-7-oxo-3,4-dihydrooxepin-6-yl]-2-methylpent-2-enyl] acetate
PubChem CID: 163011252
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(Z)-5-[(2R)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-2-methyl-7-oxo-3,4-dihydrooxepin-6-yl]-2-methylpent-2-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C22H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJXZNMFEQJQUKW-MGJSNGIZSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -3.42 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.973 |
| Compound Name | [(Z)-5-[(2R)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-2-methyl-7-oxo-3,4-dihydrooxepin-6-yl]-2-methylpent-2-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 394.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.6326496000000015 |
| Inchi | InChI=1S/C22H34O6/c1-16(12-14-23)10-11-20(25)22(4)13-6-9-19(21(26)28-22)8-5-7-17(2)15-27-18(3)24/h7,9,12,20,23,25H,5-6,8,10-11,13-15H2,1-4H3/b16-12-,17-7-/t20-,22-/m1/s1 |
| Smiles | C/C(=C/CO)/CC[C@H]([C@]1(CCC=C(C(=O)O1)CC/C=C(/C)\COC(=O)C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Marschalliana (Plant) Rel Props:Source_db:cmaup_ingredients